2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide

C22H21N5O2S2 — CID 24523677

About 2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide

2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide (PubChem CID 24523677) has the molecular formula C22H21N5O2S2 and a molecular weight of 451.58 g/mol. Its IUPAC name is 2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
• PubChem CID: 24523677
• Molecular Formula: C22H21N5O2S2
• Molecular Weight: 451.58 g/mol
• Exact Mass: 451.11
• IUPAC Name: 2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2nc3ccc(C)cc3s2)nnc1-c1ccc(OC)cc1
• InChI: InChI=1S/C22H21N5O2S2/c1-4-11-27-20(15-6-8-16(29-3)9-7-15)25-26-22(27)30-13-19(28)24-21-23-17-10-5-14(2)12-18(17)31-21/h4-10,12H,1,11,13H2,2-3H3,(H,23,24,28)
• InChIKey: OBHARGWVMVBJOM-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 81.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.58
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide?

The IUPAC name of 2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide (CID 24523677) is 2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide.

What is the SMILES notation for 2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide?

The canonical SMILES for 2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide is C=CCn1c(SCC(=O)Nc2nc3ccc(C)cc3s2)nnc1-c1ccc(OC)cc1.

What is the InChIKey of 2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide?

The InChIKey is OBHARGWVMVBJOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2S2/c1-4-11-27-20(15-6-8-16(29-3)9-7-15)25-26-22(27)30-13-19(28)24-21-23-17-10-5-14(2)12-18(17)31-21/h4-10,12H,1,11,13H2,2-3H3,(H,23,24,28).

What are the key properties of 2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide?

2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 451.58 g/mol, XLogP of 4.79, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 24523677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).